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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublikacjaThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublikacjaThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublikacjaThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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TERMODYNAMIC CALCULATIONS OF TURBINE STEAM PARAMETERS
PublikacjaIn this work a heat balance was made for the nominal conditions of a block working with 18K370 turbine. For the parameters obtained, the thermal-flow calculations of the steam turbine were performed, maintaining the actual geometry of its flow system. Based on the nominal values obtained, iterative thermal and flow calculations were made for both the heat cycle of the power plant block and the steam turbine itself, seeking to obtain...
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Earthwork calculations in various field conditions
PublikacjaThe article characterizes the continuation of ongoing work on the MUGO computer program. The analyzes refer to the modernization of railway lines and directly to the earthwork calculations. The methodology of calculating the earthwork size in the areas of fills and cuts is discussed in detail.
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First-principles calculations of the lattice dynamics of CuInSe2
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Displacements of chimney in the light of computer calculations and surveying
PublikacjaThe article presents the numerical analysis of reinforced concrete chimney displacements, which was carried out geodetic measurements.
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LattE- first-principles lattice energy calculations
PublikacjaCrystal engineering is currently attracting much interest. Its aim is to create materials of predefined properties fulfilling the requirements imposed by the applications. There are several parameters describing crystal structures, but the most important one is probably the energy of a crystal lattice. It is the energy released by the system when crystalline solid is formed out of molecules or ions in gaseous phase. Approximate...
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Quantum-classical calculations of the nanomechanical properties of metals
PublikacjaTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...
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Earthworks calculations due to reconstruction of railway geometrical layout
PublikacjaThe paper characterizes continuation of ongoing work of computer program MUGO which is connected with earthworks. The program is related to the modernization of the railway track layout. The methodology for the calculating the size of earthworks in the areas of embankments on the two way railway line is discussed in detail.
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Relativity of the simplified runoff calculations for rainwater drainage system
PublikacjaW artykule przedstawiono problem względności wyników uproszczonych obliczeń spływu wód opadowych dla potrzeb systemów kanalizacji deszczowej, wynikającą zarówno z uproszczeń przy wyborze modelu obliczeniowego, jak i dostępności danych i szacunkowości stosowanych współczynników obliczeniowych. Szczególny nacisk został położony na rolę współczynnika spływu oraz sposobu określania czasu koncentracji i czsu trwania deszczu w zlewni....
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Large hydrodynamic thrust bearing: Comparison of the calculations and measurements
PublikacjaHydrodynamic thrust bearings, used to carry axial loads in heavily loaded shafts of water power plants hydro turbines, can reach outer diameters even exceeding 5 m. In such large objects scale effect could be observed. According to this, allowable bearing specific load assuring safe operation of the bearings has to be decreased, which increases thrust bearing dimensions. This effect is caused by excessive thermal deflections of...
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The hydrodynamic pressure field of the ship Zodiak, measurements and calculations
PublikacjaThe article presents the results of measurements of the slowly changing hydrodynamic pressure field HPF generated by the movement of the ship, Zodiak, in the Bay of Gdansk. The measurement results have been obtained in the framework of the program of the work in Siramis, under the auspices of the European Defence Administration of the EU, by the research team of the Naval Academy in Gdynia. The measurement results were compared with...
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Ultrasonic Tomography of Brick Columns Based on FEM Calculations
PublikacjaUltrasonic tomography is one of the most developed method of non-destructive testing. Despite being used mainly in medicine, it is becoming more and more popular as a method for monitoring of structural elements. It allows to examine the internal structure and technical condition of the tested element. This paper investigates the influence of crosssectional geometry on an obtained tomographic image. Wave propagation signals were...
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Mathematical model and numerical calculations of the pelagic trawl system
PublikacjaW pracy przedstawiono matematyczny model ruchu środka ciężkości zestawu do trałowania pelagicznego wraz z wyznaczaniem jego parametrów geometrycznych. Pokazano także sposób rozwiązania i przykładowe wyniki obliczeń numerycznych. Opracowany program komputerowy może być wykorzystywany do wyznaczania optymalnych parametrów pracy dla zapewnienia bezpiecznych, efektywnych i ekologicznych połowów pelagicznych
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Discrete random variables in reliability calculations of a reticulated shell
PublikacjaImplementation of the Point Estimation Method (PEM) in the reliability analysis of a three-dimensional truss structure is presented in the paper. The influence of geometric and material random parameters on the truss load-carrying capacity was investigated. The analysis was performed for different combinations of basic variables. Symmetric and asymmetric cases of snow load were taken to assess the structural reliability. Sensitivity...
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The reductivity of the transition metals - calculations
Dane BadawczeThe dataset includes the reduction enthalpy and Gibbs energy simulated for Co, Cu, Fe, La, Mo, Ni, Sr, Ti, and W from oxide form into metallic form in hydrogen. Simulations were performed using HSC Chemistry software.
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Dynamical properties of pnictide ZnSnP2 from ab initio calculations
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Propeller Load Modelling In The Calculations Of Marine Shafting Torsional Vibrations
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Experimental study and numerical calculations in the analysis of thin-walled structures
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublikacjaWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Heat calculations for water-cooled radiators of the inverter for induction heating
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Flows in turbine blade seals: CFD calculations versus experiment
PublikacjaPrzedstawiono wyniki numerycznej analizy przepływu w uszczelnieniu nadbandażowym stopnia turbinowego. Rezultaty obliczeń porównano z danymi doświadczalnymi. Eksperymenty przeprowadzono na modelowej turbinie powietrznej przy różnych częstościach obrotów wału i różnym obciążeniu turbiny.
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Electron-impact ionization cross section calculations for selected ribonucleosides
PublikacjaTotal cross sections for the single electron-impact ionization of selected ribonuclosides (guanosine, adenosine, cytidine and uridine) have been calculated for electron energies ranging from the ionization threshold up to 5 keV.
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Static and dynamic concrete calculations: Breakable aggregates in DEM model
PublikacjaThe paper deals with the calculations of a 3-point bending beam under static and dynamic loads. The real microstructure was obtained from laboratory tests using micro-tomography images. The quasi-static results were compared directly with experimental data at both macro and micro levels. Subsequently, higher strain rates were applied to investigate dynamic effects. The study focused on the influence of dynamic loading on the macroscopic...
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Chemical Theory of Machines, basic principles of strength with examples of calculations
PublikacjaThis book encompasses the essential range of information on technical aspects of mechanical design. It was written primarily for the students and staff of chemistry faculties of technical universities, yet it may also be utilized by everyone, who ether would like to try or already enjoys designing, but cannot take advantage of typical stress & machine construction handbooks. These handbooks often require familiarity with the concepts...
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1D Model Callibration on the Basis on 3D calculations for Tesla Turbine
PublikacjaThe paper presents the system of equations for axisymmetriclaminar flow, after averaging, through the width of interdisk slit ofTesla turbine. Coefficients were introduced, as a result ofaveraging, that improve the efficiency of 1D model. The minimalnumber of such coefficients was determined. The 1D modelmakes it possible to attain analytical solutions to an accuracylimited by these coefficients. Calibration of 1D model depends...
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Phonons of (100) and (110) iron surfaces from first-principles calculations
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Relativistic calculations of X-ray photoelectron spectra and the accuracy of the IOTC method*
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Cross section calculations for electron scattering from platinum chemotherapeutic compounds
PublikacjaCross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to...
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Calculations of labyrinth seals with and without diagnostic extraction in fluid-flow machines
PublikacjaLabyrinth seals are essential components of steam turbine unit constructions. Two types of labyrinth seals can be named, the first of which is the seal without diagnostic steam extraction, and the second – with extraction. The distribution of flow parameters along the packing is affected remarkably by the average seal clearance. The presence of diagnostic extraction leads to the equation system which is determinable and can be...
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Numerical calculations of behaviour of ship double-bottom structure during grounding
PublikacjaIdeą projektu CORET jest dodanie do obecnej konstrukcji dna podwójnego statku specjalnych powłok polimerowo-betonowych w celu zwiększenia odporności na rozszczelnienie podczas kolizji, czy wejścia na mieliznę. Aby poprawnie zaprojektować te bariery ochronne konieczne jest przeprowadzenie symulacji numerycznej. Tworzenie modelu numerycznego konstrukcji podczas kolizji jest bardzo złożone i wymaga wykonania symulacji pomocniczych...
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Coupled cluster and DFT calculations of 14N nuclear quadrupole coupling constants
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Model research and numerical calculations of the buoy for capturing of the sea-waves energy
Publikacjaw pracy przedstawiono konstrukcję i zasadę działania modelu 1:5 boi do pozyskiwania energii fal morskich oraz wyniki badań eksperymentalnych prowadzonych w dużym basenie w Centrum techniki Okrętowej w Gdańsku.Ponadto przedstawiono numeryczny model obliczeniowy i wybrane wyniki symulacji zachowania się boi na fali regularnej.
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublikacjaAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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Electron scattering from hexafluoroacetone molecules: cross section measurements and calculations
PublikacjaZmierzono absolutne całkowite przekroje czynne na zderzenie elektronów z drobinami hexafluoroacetonu (HFA). Pomiary przeprowadzono dla energii zderzenia od 1 do 400 eV. Zależność energetyczna przekroju czynnego wykazała obecność struktur związanych z procesami o charakterze rezonansowym. Wykonano obliczenia sprężystego i jonizacyjnego przekroju czynnego dla drobin HFA i acetonu. Suma obliczonych przekrojów wykazuje dużą zgodność...
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Designing drainage systems – possible application of advanced calculations and hydrodynamical modeling
PublikacjaNowadays we can observe a faster development of drainage systems than ever. This gives us an opportunity to de- sign more efficient systems that can cope with the rapid growth of cities and, what comes with it, impervious surfaces. Here the question arises, whether traditional methods used in drainage system design are potent enough to cope with the emerging prob- lems and difficulties. In this paper we will make...
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Electron-scattering cross sections for selected alkyne molecules: Measurements and calculations
PublikacjaWe report cross-section results from experimental and theoretical studies on electron collisions with 1-butyne (HC≡C–CH2CH3) and acetylene (HC≡CH) molecules and from computations for a propyne (HC≡C–CH3) molecule. Absolute grand -total electron-scattering cross sections (TCSs) were measured at impact energies ranging from about 0.5 to 300 eV using the linear electron-transmission method. The TCS energy curve for 1-butyne has a...
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublikacjaCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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DESIGN AND STRENGTH CALCULATIONS OF THE TRIPOD SUPPORT STRUCTURE FOR OFFSHORE POWER PLANT
PublikacjaThe support structure being the object of the analysis presented in the article is Tripod. According to the adopted assumptions, it is a foundation gravitationally set in the water region of 60 m in depth, not fixed to the seabed, which can be used for installing a 7MW wind turbine. Due to the lack of substantial information on designing and strength calculations of such types of structures in the world literature, authors have...
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Calculations of Short-Circuit Current Flows in Earth Wires of HV Lines
PublikacjaThis paper presents a method which enables calculating flows of short-circuit currents in earth wires of high voltage transmission lines, and its implementation in the form of a computer programme. The algorithm enables performing calculations for a double-fed line and starconnected lines (three terminal lines). The developed programme enables verifying dimensioning of earth wires in the context of their short-circuit thermal withstand...
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Law regulations against physical calculations - problems in water and sewage management
PublikacjaW pracy zostały opisane przykłady trzech typów problemów w zakresie gospodarki wodno-ściekowej, z jakimi można spotkać się w związku z wejściem w życie przepisów uwzględniających obowiązujące w tej dziedzinie dyrektywy Unii Europejskiej. Są to m.in. problemy ze zbyt szeroką możliwością interpretacji pewnych zapisów, problemy związane z nieuwzględnianiem w przepisach praw fizyki, a także brak ustawowej regulacji pewnych zagadnień.
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Cross section calculations for electron scattering from DNA and RNA bases.
PublikacjaPoliczono różniczkowy i scałkowany przekrój czynny na rozproszenie sprężyste elektronów (w przybliżeniu atomów niezależnych) na uracylu, cytozynie, guaninie, adeninie i tyminie w zakresie energii od 50-4000 eV. W przybliżeniu modelu BEB policzono również przekroje czynne na jonizację tych molekuł.
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The ab initio calculations of single nitrogen-vacancy defect center in diamond.
PublikacjaW artykule zaprezentowano rezultaty kwantowomechanicznych obliczeń ''ab initio'' struktury elektronowej defektu azot-wakans w diamencie. Do obliczeń wykorzystano model złożony z 63 atomów. Otrzymane wyniki zostały porównane z wcześniejszymi pracami teoretycznymi i doświadczalnymi.
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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations
PublikacjaThe hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was...
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CROSS SECTIONS CALCULATIONS FOR ELECTRON SCATTERING FROM RHODANINE AND CYANOACETIC ACID
PublikacjaCross sections for electron-impact ionization and for elastic electron scattering for rhodanine (C3H3NOS2) and cyanoacetic acid (C3H3NO2) have been calculated in wide impinging electron energy range.
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Cross sections for electron scattering from furan molecules; measurements and calculations
PublikacjaZmierzono i policzono przekroje czynne (TCS) na rozproszenie elektronów na drobinach furanu (C4H4O). Całkowite przekroje czynne zmierzono metodą transmisyjną w zakresie energii 0.6 - 400 eV. Sprężysty i jonizacyjny przekrój czyny obliczono dla energii zderzenia do 4 keV; powyżej 70 eV suma obu przekrojów pozostaje w dobrej zgodności z mierzonymi wartościami TCS.
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Calculations of material factors for a set of 20 thermistors
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Calculations of the resistance values of 10 ratio resistors
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
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First-principles calculations for phonons in AgGaX2(X = Se,Te) chalcopyrite crystals
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Model tests and stability calculations of shallow foundations resting on non-cohesive subsoil
PublikacjaPrzedstawiono metodykę i charakterystyczne wyniki własnych badań modelowych przeprowadzonych z wykorzystaniem techniki PIV. W analizach numerycznych przeanalizowano trzy kryteria wytrzymałości gruntu na ścinanie i ich wpływ na wyniki ilościowe i jakościowe. Obliczenia analityczne oparto na koncepcji ESE. Zestawiono i przeanalizowano zgodność wyników badań modelowych, analiz numerycznych i obliczeń analitycznych.
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FEM Calculations in Analysis of Steel Subsea Water Injection Flowlines Designing Process
PublikacjaPaper describes the result of theoretical research aimed at assessing the loads and operating conditions of a Coiled Tubing pipeline injecting water, suspended to the mining platform of Lotos Petrobaltic. For this purpose, appropriate calculation models have been developed using the Finite Element Method (FEM), taking into account the nature of the analyzed object and its loads. The analyzes were carried out for two pipes (previously...
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Cross section calculations for electron impact ionization and elastic scattering from cisplatin
PublikacjaCałkowity przekrój czynny na jednokrotną jonizację cisplatyny (H6N2Cl2Pt) w zderzeniach z elektronami został obliczony przy wykorzystaniu modelu BEB (binary-encounter-Bethe) dla energii zderzenia od progu na jonizację do 5 keV. W celu uzyskania danych niezbędnych w modelu BEB, geometryczna i elektronowa struktura cisplatyny została przebadana metodami chemii kwantowej. Obliczono również przekrój czynny na sprężyste rozproszenie...
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Hydration of Simple Carboxylic Acids from Infrared Spectra of HDOand Theoretical Calculations
PublikacjaBadanie hydratacji kwasów karboksylowych w rozcieńczonych roztworach wodnych ma duże znaczenie dla zrozumienia ich funkcji biologicznych. Metodą stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Do analizy danych widmowych wykorzystano ''metodę widm różnicowych''. Widma HDO zaburzonej przez kwasy: mrówkowy, octowy i propionowy...
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Computer-Aided Calculations of Earth Potential Rise in High Voltage Overhead Lines
PublikacjaHigh voltage overhead power lines with earth wires comprise towers made of conductive material. Some towers are in locations where people can be expected to be either for a long time or for a short time but very frequently. Evaluation of shock hazard near such towers requires calculation of line-to-earth short-circuit current, earth current and especially earth potential rise. Number of towers in high voltage power lines can exceed...
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Statistical description and numerical calculations of cylindrical vertical tanks with initial geometric imperfections
PublikacjaDokonano identyfikacji rzeczywistych wstępnych imperfekcji geometrycznych stalowych pionowych zbiorników walcowych. Imperfekcje przedstawiono jako pole losowe opisane za pomocą odpowiednio dobranej funkcji korelacyjnej, wartości oczekiwanej oraz obwiedni pola. Wykorzystując własne programy numeryczne przeprowadzono generację zbioru odchyłek geometrycznych zbiornika. Porównano estymatory wygenerowanego pola losowego z parametrami...
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Heating caused by a non periodic ultrasound. Theory and calculations on pulse and stationary sources.
PublikacjaPrzedstawiono teorię ewolucji ogrzewania na skutek przejścia fali akustycznej każdego typu. Przedyskutowano obliczenia na podstawie nowych wzorów dla fali impulsowej i uderzeniowej. Wzory zgadzają się z klasycznymi w wypadku fal okresowych.
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Solvation of N-methylformamide by ethanol: a comparison of molecular dynamics calculations with the experimental data
PublikacjaWykonano obliczenia metodami dynamiki molekularnej dla tytułowego układu. Rezultaty porównano z uzyskanymi wcześniej wynikami pomiarów termodynamicznych oraz wnioskami z nich wyciągniętymi.
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Composite Sandwich Footbridge – Numerical ESL FEM Calculations vs. In Situ Measurements
PublikacjaSelected results of the static analysis of composite sandwich footbridge with the corresponding in situ measured values are compared in the paper. The analysed bridge is a research object, which was built in 2015 and is currently located at the Gdańsk University of Technology campus. Since it is a novel structure, a proper definition of the bridge numerical model, allowing its safe design, is very important. Therefore, instead...
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Nondestructive methods complemented by FEM calculations in diagnostics of cracks in bridge approach pavement
PublikacjaNondestructive methods of road pavement diagnostics are an alternative to traditional approach to pavement failure investigation. The article presents a detailed multidisciplinary inspection carried out using ground-penetrating radar (GPR), laser scanning technology and finite element method (FEM) calculations. It was done in order to assess the factors that contributed to occurrence of premature cracks of a bridge approach pavement....
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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FE-calculations of stress distribution under prismatic and conical sandpiles within hypoplasticity.
PublikacjaW artykule przedstawiono wyniki numerycznej rozkładu naprężeń pod pryzmatycznymi i stożkowymi stosami piasku w ramach mikropolarnej hipoplastyczności. Wyniki pokazują, że rozkład naprężeń zależy od sposobu napełnienia stożku piaskiem. W niektórych przypadkach, maksymalne naprężenie nie występuje w środku stosu piasku.
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FE-calculations of stress distribution under prismatic and conical sandpiles within hypoplasticity
PublikacjaW artykule przedstawiono wyniki numerycznej rozkładu naprężeń pod pryzmatycznymi i stożkowymi stosami piasku w ramach mikropolarnej hipoplastyczności. Wyniki pokazują, że rozkład naprężeń zależy od sposobu napełnienia stożku piaskiem. W niektórych przypadkach, maksymalne naprężenie nie występuje w środku stosu piasku.
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Measurements and calculations of the width of the fracture process zones on the surface of notched concrete beams
PublikacjaArtykuł omawia wyniki pomiaru i analizy numerycznej szerokości strefy pękania w belkach betonowych z nacięciem. Do pomiarów zastosowano metodę DIC. Do symulacji zastosowano model sprężysto - plastyczny i model z degradacją sztywności. Oba modele zostały rozszerzone o nielokalne osłabienie. Wyniki symulacji porównano z doświadczeniami.
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Calculations of the resistance values of 20 thermistors at 0°C
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Calculations of the resistance values of 20 thermistors at 100°C
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Calculations of the resistance values of 20 thermistors at 50°C
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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Critical review of propeller performance scaling methods based on model experiments and numerical calculations
PublikacjaThe article presents the results of experimental and theoretical investigation of propeller scale effects. The objective of this investigation is to test the adequacy of the methods currently used and to develop possible improvement of the methods.New approaches to the problem and new procedures to account for the propeller scale effects are suggested. The description of the underlying experimental and theoretical research is included.
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublikacjaWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Computed vibrational excitation ofCF4by low-energy electrons and positrons: Comparing calculations and experiments
PublikacjaQuantum calculations for the excitation of the asymmetric modes of the CF4 target gas, ν3 and ν4, by impact of low-energy electrons and positrons are carried out in the energy range around 1 eV and are compared with recent experimental findings. The similarities and differences between the two types of projectiles, and the two different modes, are analyzed and discussed vis à vis the present accord with the experimental results.
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Calculations of electron impact ionization cross section for simple biomolecules: formic and acetic acids
PublikacjaObliczono przekroje czynne na jednokrotną jonizację kwasu mrówkowego oraz kwasu octowego. Obliczenia przeprowadzono używając formalizmu BEB w zakresie energii od progu na jonizację do 400 eV. Wyniki porównano z dostępnymi danymi doświadczalnymi.
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Non-adiabatic Effects in Pressure Drop Calculations in Flow Boiling and Flow Condensation in Minichannels
PublikacjaConsiderations presented in the paper relate both to the case of flow boiling and flow condensation in conventional channels as well as small diameter ones. Authors devoted all the possible attention that the modeling presented is applicable to the whole range of quality variation in both cases of condensation and boiling. The form of two-phase flow multiplier, which is a major factor in modeling presented here, should be capable...
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Cost-Effective and Sufficiently Precise Integration Method Adapted to the FEM Calculations of Bone Tissue
PublikacjaThe technique of Young’s modulus variation in the finite element is not spread in biomechanics. Our future goal is to adapt this technique to bone tissue strength calculations. The aim of this paper is to present the necessary studies of the element’s integration method that takes into account changes in material properties. For research purposes, a virtual sample with the size and distribution of mechanical properties similar...
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Numerical calculations of wall pressures and stresses in steel cylindrical silos with concentric and eccentric hoppers
PublikacjaArtykuł przedstawia numeryczną analize naprężeń w płaszczu silosa. Porównane zostały wyniki dla silosów o przepływie centrycznym i mimośrodowym.
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Research into flows in turbine blade seals. Part III: Numerical calculations versus experiment
PublikacjaPrzedstawiono wyniki badań doświadczalnych przepływów w uszczelnieniu nadbandażowym stopnia turbinowego, przeprowadzonych na powietrznej turbinie modelowej. Rezultaty te porównano z wynikami badań numerycznych z zastosowaniem programu Fluent.
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Electron-impact ionization cross section calculations for 5-chloropyridine and 5-bromopyridine molecules
PublikacjaThe total cross sections for the single electron-impact ionization of 5-chloropyridine (5-C5H4ClN) and 5-bromopyridine (5-C5H4BrN) molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV.
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublikacjaThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublikacjaThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Analytical calculations of scattering lengths for a class of long-range potentials of interest for atomic physics
PublikacjaWe derive two equivalent analytical expressions for an $l$th partial-wave scattering length $a_{l}$ for central potentials with long-range tails of the form % \begin{math} \displaystyle V(r)=-\frac{\hbar^{2}}{2m}\frac{Br^{n-4}}{(r^{n-2}+R^{n-2})^{2}} -\frac{\hbar^{2}}{2m}\frac{C}{r^{2}(r^{n-2}+R^{n-2})}, \end{math} % ($r\geqslant r_{s}$, $R>0$). % For $C=0$, this family of potentials reduces to the Lenz potentials discussed in...
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Comparison of strain results at a laser weld notch obtained by numerical calculations and experimental measurements
PublikacjaIn the development of ship structures applying new materials and it’s purposeful placement play an important role. During the last years, especially in a construction of ro-ro type vessels, the usage of novel sandwich structures in cargo decks is profitable. Steel sandwich panel is an innovative solution which at a todays state of development can be used for the construction of any members not taking part in a global bending of...
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublikacjaWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data.
PublikacjaW pracy przedstawiono analizę konstrukcji łożyska wzdłużnego turbiny wodnej. Łożysko zostało skonstruowane około 50 lat temu, a jego konstrukcja przewiduje kompensację termicznych odkształceń klocków. W analizie uwzględniono odkształcenia łożyska i wymianę ciepła w filmie smarowym i klockach łożyskowych. Poza obecną konstrukcją łożyska przeprowadzono również studium wpływu podstawowych parametrów konstrukcyjnych: grubości klocka...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublikacjaFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Comparing N3-60 cascade exit angles obtained from tunnel measurements and numerical calculations
PublikacjaThe article compares the results of measurements performed in the aerodynamic tunnel at CUT and numerical simulation carried out for a plane cascade of N3-60 profiles. Comparing the measured and calculated results provides opportunities for assessing the range of systematic differences between simulation predictions and actual experimental results.
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublikacjaThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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Comparative DEM calculations of fracture process in concrete considering real angular and artificial spherical aggregates
PublikacjaArtykuł omawia wyniki obliczeń numerycznych pękania dla betonu stosując metodę elementów dyskretnych (DEM). Beton był opisany jako materiał 4-fazowy i był poddany zginaniu. Zbadano wpływ kształtu kruszywa na proces pekania i na zalezność obciązenia od ugięcia. Wyniki dwuwymiarowe i trzywymiarowe porównano bezpośrednio z doświadczeniami. Wyniki pokazały duzy wpływ kształtu kruszywa na wyniki numeryczne.
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A Comparison of Model Calculations of Ice Thickness with the Observations on Small Water Bodies in Katowice Upland (Southern Poland)
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublikacjaThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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Influence of nonlinearities on the efficiency and accuracy of FEM calculations on the example of a steel build-up thin-walled column
PublikacjaDue to the increase of computing capabilities of standard processing units, it is possible to perform complex analyses, considering a number of nonlinearities, such as geometric, material and boundary (contact) even on personal computers. In the paper, the authors have analysed the efficiency and accuracy of standard PC’s FEM calculations performed in Abaqus CAE 2017 software on the example of a critical load assessment of a thin-walled...
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublikacjaW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...